4ARA
 
 | | Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ... | | Authors: | Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4ARB
 | | Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ... | | Authors: | Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
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5FOQ
 | | Acetylcholinesterase in complex with C7653 | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
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4A23
 | | Mus musculus Acetylcholinesterase in complex with racemic C5685 | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ... | | Authors: | Berg, L, Andersson, C.D, Artrursson, E, Hornberg, A, Tunemalm, A.K, Linusson, A, Ekstrom, F. | | Deposit date: | 2011-09-22 | | Release date: | 2011-12-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling.
Plos One, 6, 2011
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4AZY
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) | | Descriptor: | (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ... | | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
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4B00
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | | Descriptor: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
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5FPQ
 | | Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. | | Descriptor: | ACETYLCHOLINESTERASE, PENTAETHYLENE GLYCOL | | Authors: | Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F. | | Deposit date: | 2015-12-02 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5FPP
 | | Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6 | | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | | Authors: | Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F. | | Deposit date: | 2015-12-02 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4B80
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
J. Med. Chem., 56, 2013
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4B82
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B84
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-trifluoromethyl-benzenesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B81
 | | Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide | | Descriptor: | 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B83
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B85
 | | Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B7Z
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4BTL
 | | Aromatic interactions in acetylcholinesterase-inhibitor complexes | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Qian, W, Engdahl, C, Berg, L, Ekstrom, F, Linusson, A. | | Deposit date: | 2013-06-18 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4LRG
 | | Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide, Bromodomain-containing protein 4 | | Authors: | Ravichandran, S, Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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4LR6
 | | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | | Descriptor: | 3-methyl-4-phenyl-1,2-oxazol-5-amine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Ravichandran, S, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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4RVQ
 | | PWI-like domain of Chaetomium thermophilum Brr2 | | Descriptor: | 1,2-ETHANEDIOL, Pre-mRNA splicing helicase-like protein, SULFATE ION | | Authors: | Absmeier, E, Rosenberger, L, Santos, K.F, Becke, C, Wahl, M.C. | | Deposit date: | 2014-11-27 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.135 Å) | | Cite: | A noncanonical PWI domain in the N-terminal helicase-associated region of the spliceosomal Brr2 protein.
Acta Crystallogr.,Sect.D, 71, 2015
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1WM0
 | | PPARgamma in complex with a 2-BABA compound | | Descriptor: | 14-mer from Nuclear receptor coactivator 2, 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID, Peroxisome proliferator activated receptor gamma | | Authors: | Ostberg, T, Svensson, S, Selen, G, Uppenberg, J, Thor, M, Sundbom, M, Sydow-Backman, M, Gustavsson, A.L, Jendeberg, L. | | Deposit date: | 2004-07-01 | | Release date: | 2004-09-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A new class of peroxisome proliferator-activated receptor agonists with a novel binding epitope shows antidiabetic effects
J.Biol.Chem., 279, 2004
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2J5A
 | | Folding of S6 structures with divergent amino-acid composition: pathway flexibility within partly overlapping foldons | | Descriptor: | 30S RIBOSOMAL PROTEIN S6, SODIUM ION | | Authors: | Hansson, S, Olofsson, L, Hedberg, L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2006-09-13 | | Release date: | 2006-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Folding of S6 Structures with Divergent Amino Acid Composition: Pathway Flexibility within Partly Overlapping Foldons.
J.Mol.Biol., 365, 2007
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1UHL
 | | Crystal structure of the LXRalfa-RXRbeta LBD heterodimer | | Descriptor: | (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID, 10-mer peptide from Nuclear receptor coactivator 2, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ... | | Authors: | Svensson, S, Ostberg, T, Jacobsson, M, Norstrom, C, Stefansson, K, Hallen, D, Johansson, I.C, Zachrisson, K, Ogg, D, Jendeberg, L. | | Deposit date: | 2003-07-03 | | Release date: | 2004-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the heterodimeric complex of LXRalpha and RXRbeta ligand-binding domains in a fully agonistic conformation
Embo J., 22, 2003
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8A0C
 | | Capsular polysaccharide synthesis multienzyme in complex with CMP | | Descriptor: | Bcs3, CYTIDINE-5'-MONOPHOSPHATE, GLYCEROL, ... | | Authors: | Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T. | | Deposit date: | 2022-05-27 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule.
Nat.Chem.Biol., 19, 2023
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8A0M
 | | Capsular polysaccharide synthesis multienzyme in complex with capsular polymer fragment | | Descriptor: | Bcs3, MAGNESIUM ION, beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate | | Authors: | Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T. | | Deposit date: | 2022-05-29 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule.
Nat.Chem.Biol., 19, 2023
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6S4A
 | | Structure of human MTHFD2 in complex with TH9028 | | Descriptor: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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